4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

C42H52N5O2+3 — CID 58320047

IUPAC4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
SMILESCc1cc(CC2=C(CCC[n+]3ccccc3)CN=N2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C42H52N5O2/c1-28-20-29(22-35-30(25-43-44-35)14-13-19-45-17-11-8-12-18-45)21-31-26-46-36-15-9-10-16-37(36)47-27-32-23-33(40(2,3)4)24-34(41(5,6)7)39(32)49-42(46,47)48-38(28)31/h8,11-12,17-18,20-21,23-24,26-27,36-37H,9-10,13-16,19,22,25H2,1-7H3/q+3
InChIKeyCIMXTRLOCHVJNH-UHFFFAOYSA-N
MW658.91 g/mol
LogP7.90
Rot. Bonds6

About 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (PubChem CID 58320047) has the molecular formula C42H52N5O2+3 and a molecular weight of 658.91 g/mol. Its IUPAC name is 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.

Molecular Properties

Compound Name4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
PubChem CID58320047
Molecular FormulaC42H52N5O2+3
Molecular Weight658.91 g/mol
Exact Mass658.41
IUPAC Name4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
SMILESCc1cc(CC2=C(CCC[n+]3ccccc3)CN=N2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2
InChIInChI=1S/C42H52N5O2/c1-28-20-29(22-35-30(25-43-44-35)14-13-19-45-17-11-8-12-18-45)21-31-26-46-36-15-9-10-16-37(36)47-27-32-23-33(40(2,3)4)24-34(41(5,6)7)39(32)49-42(46,47)48-38(28)31/h8,11-12,17-18,20-21,23-24,26-27,36-37H,9-10,13-16,19,22,25H2,1-7H3/q+3
InChIKeyCIMXTRLOCHVJNH-UHFFFAOYSA-N
XLogP7.90
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The IUPAC name of 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (CID 58320047) is 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.
What is the SMILES notation for 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The canonical SMILES for 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is Cc1cc(CC2=C(CCC[n+]3ccccc3)CN=N2)cc2c1OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1C1CCCCC1[N+]3=C2.
What is the InChIKey of 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The InChIKey is CIMXTRLOCHVJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N5O2/c1-28-20-29(22-35-30(25-43-44-35)14-13-19-45-17-11-8-12-18-45)21-31-26-46-36-15-9-10-16-37(36)47-27-32-23-33(40(2,3)4)24-34(41(5,6)7)39(32)49-42(46,47)48-38(28)31/h8,11-12,17-18,20-21,23-24,26-27,36-37H,9-10,13-16,19,22,25H2,1-7H3/q+3.
What are the key properties of 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene has a molecular weight of 658.91 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-23-methyl-21-[[4-(3-pyridin-1-ium-1-ylpropyl)-3H-pyrazol-5-yl]methyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is sourced from PubChem (CID 58320047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).